N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline

C20H18N4S — CID 135399357

IUPACN,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
SMILESCN(C)c1ccc(C2=NNC(c3cccs3)=Nc3ccccc32)cc1
InChIInChI=1S/C20H18N4S/c1-24(2)15-11-9-14(10-12-15)19-16-6-3-4-7-17(16)21-20(23-22-19)18-8-5-13-25-18/h3-13H,1-2H3,(H,21,23)
InChIKeyGTGWJSZDLHXBBO-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.25
Rot. Bonds3

About N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline

N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline (PubChem CID 135399357) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
PubChem CID135399357
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC NameN,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
SMILESCN(C)c1ccc(C2=NNC(c3cccs3)=Nc3ccccc32)cc1
InChIInChI=1S/C20H18N4S/c1-24(2)15-11-9-14(10-12-15)19-16-6-3-4-7-17(16)21-20(23-22-19)18-8-5-13-25-18/h3-13H,1-2H3,(H,21,23)
InChIKeyGTGWJSZDLHXBBO-UHFFFAOYSA-N
XLogP4.25
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline (CID 135399357) is N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline is CN(C)c1ccc(C2=NNC(c3cccs3)=Nc3ccccc32)cc1.
What is the InChIKey of N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
The InChIKey is GTGWJSZDLHXBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-24(2)15-11-9-14(10-12-15)19-16-6-3-4-7-17(16)21-20(23-22-19)18-8-5-13-25-18/h3-13H,1-2H3,(H,21,23).
What are the key properties of N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline?
N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline has a molecular weight of 346.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline is sourced from PubChem (CID 135399357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).